[Wien] Version 7.1

[Yongbin Lee]

 Dear WIEN-users
   The "dstart" of WIEN2k_07 seems to have a problem.
  I have tested with "Lu"
  A calculation with the initial charge that were created by new "dstart" had
a problem in the first iteration but the calculation with "old dstart's"
initital charge didn't show any problem.
Here are the first iteration *.scf1up.

By new "dstart" initial charge,
 
          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Lu1
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.3000
             LAPW
          E( 0)=    0.0775   E(BOTTOM)=    0.040   E(TOP)=    0.115
             LOCAL ORBITAL
          E( 1)=    1.1800   E(BOTTOM)=    1.180   E(TOP)= -200.000
             LAPW
          E( 1)=    0.3000
             LOCAL ORBITAL
          E( 3)=    2.8600   E(BOTTOM)=    2.860   E(TOP)= -200.000
             LAPW
          E( 2)=    0.9000
             LAPW

By old "dstart" initial charge but new lapw0, lapw1

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Lu1
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.3000
             LAPW
          E( 0)=   -3.4775   E(BOTTOM)=   -3.495   E(TOP)=   -3.460
             LOCAL ORBITAL
          E( 1)=   -1.3550   E(BOTTOM)=   -1.450   E(TOP)=   -1.260
             LAPW
          E( 1)=    0.3000
             LOCAL ORBITAL
          E( 3)=    0.3100   E(BOTTOM)=    0.290   E(TOP)=    0.330
             LAPW
          E( 2)=    0.9000
             LAPW

 I have checked dstart.f of new version and I guess the line 236 of dstart is an
uncompleted  initialization.
It has to be completed like old one
    
   
      do 110 ia=1,nat+1
         DO 120 I=1,NWAVe
            RHOK(I,ia)=(0.0D0,0.0D0)
 120     CONTINUE
 110  CONTINUE

not just
      RHOK(I,ia)=(0.0D0,0.0D0)

  Sincerely
 Yongbin   



 
> Dear WIEN2k users,
> 
> A new version, WIEN2k_07.1 is ready for download.
> 
> Highlights:
> batch-mode for init_lapw;
> hybrid-methods for correlated electrons (may replace LDA+U)
> SRC_lapw0: fixes for charged cells, electric field, speedup
> SRC_lapwdm: more accurate orbital and dipolar hyperfine fields
> SRC_lcore: increased precision in printout. Much more stable (in 
> particular for heavier elements), but may change :ENE in comparison to 
> previous versions
> 
> Please see the update page of www.wien2k.at for details.
> 
> Thanks to all contributions
> 
> Best regards
> 
> PS: Since a new year has started a reminder: Please submit your papers 
> where WIEN2k was used into our website at  http://www.wien2k.at/papers
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